Structure Database (LMSD)
Common Name
halosterol A
Systematic Name
(22R)-22-hydroxystigmast-4-en-3-one
Synonyms
- (22R,24R)-24-ethyl-3-oxo-cholest-4-ene-22-ol
LM ID
LMST01040256
Formula
Exact Mass
Calculate m/z
428.36543
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of halosterol A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
LXRLKMAYPPIRJM-GACZPLPESA-N
InChi (Click to copy)
InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h17-20,23-27,31H,7-16H2,1-6H3/t19-,20+,23-,24+,25-,26-,27+,28-,29+/m0/s1
SMILES (Click to copy)
C(C)(C)[C@H](CC)C[C@@H](O)[C@@H](C)[C@]1([H])[C@@]2([C@]([H])([C@@]3([H])[C@]([C@@]4(C(CC3)=CC(CC4)=O)C)([H])CC2)CC1)C
References
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
473.12
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
7.49
Molar Refractivity
129.12
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Created at
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Updated at
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